Drug Information

Drug ID:  NPD795
Drug Name:  
Molecular Formula:  C12H16N4O
Canonical SMILES:  Cc1c(ccc2c1NCCO2)NC1=NCCN1
Standard InCHI:  InChI=1S/C12H16N4O/c1-8-9(16-12-14-4-5-15-12)2-3-10-11(8)13-6-7-17-10/h2-3,13H,4-7H2,1H3,(H2,14,15,16)
Standard InCHIKey:  OSJZLDGTMVBIRV-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD795

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Intermediate Similarity 0.7293 NPC85482
Intermediate Similarity 0.7216 NPC315257
Intermediate Similarity 0.7056 NPC315498
Intermediate Similarity 0.7056 NPC230942
Remote Similarity 0.6963 NPC87391
Remote Similarity 0.6931 NPC197335
Remote Similarity 0.6895 NPC314659
Remote Similarity 0.6818 NPC314948
Remote Similarity 0.6793 NPC70172
Remote Similarity 0.6766 NPC471321
Remote Similarity 0.6766 NPC471306
Remote Similarity 0.676 NPC13397
Remote Similarity 0.6734 NPC478049
Remote Similarity 0.6649 NPC118511
Remote Similarity 0.6633 NPC198401
Remote Similarity 0.6632 NPC98197
Remote Similarity 0.6616 NPC79213
Remote Similarity 0.6615 NPC70092
Remote Similarity 0.6566 NPC217277
Remote Similarity 0.6545 NPC473432
Remote Similarity 0.649 NPC476465
Remote Similarity 0.6486 NPC301163
Remote Similarity 0.6471 NPC315957
Remote Similarity 0.6465 NPC217294
Remote Similarity 0.6462 NPC176127
Remote Similarity 0.6457 NPC476475
Remote Similarity 0.6456 NPC476138
Remote Similarity 0.6456 NPC245816
Remote Similarity 0.6441 NPC476462
Remote Similarity 0.6437 NPC237227
Remote Similarity 0.6432 NPC76748
Remote Similarity 0.6429 NPC40209
Remote Similarity 0.641 NPC116096
Remote Similarity 0.6407 NPC56271
Remote Similarity 0.64 NPC92111
Remote Similarity 0.639 NPC25897
Remote Similarity 0.639 NPC176538
Remote Similarity 0.639 NPC329793
Remote Similarity 0.6382 NPC296527
Remote Similarity 0.6369 NPC260601
Remote Similarity 0.6364 NPC257851
Remote Similarity 0.6359 NPC111492
Remote Similarity 0.6349 NPC24954
Remote Similarity 0.6338 NPC476287
Remote Similarity 0.6337 NPC307963
Remote Similarity 0.6332 NPC21425
Remote Similarity 0.6316 NPC261388
Remote Similarity 0.6311 NPC19872
Remote Similarity 0.6301 NPC476689
Remote Similarity 0.6301 NPC476687
Remote Similarity 0.6301 NPC476685
Remote Similarity 0.63 NPC242928
Remote Similarity 0.6291 NPC26679
Remote Similarity 0.6286 NPC478075
Remote Similarity 0.6281 NPC476250
Remote Similarity 0.6277 NPC93653
Remote Similarity 0.6268 NPC470484
Remote Similarity 0.6262 NPC162530
Remote Similarity 0.6257 NPC469428
Remote Similarity 0.6256 NPC329567
Remote Similarity 0.6256 NPC330683
Remote Similarity 0.6244 NPC472163
Remote Similarity 0.6244 NPC272706
Remote Similarity 0.6244 NPC270301
Remote Similarity 0.6244 NPC474798
Remote Similarity 0.6239 NPC476069
Remote Similarity 0.6238 NPC246140
Remote Similarity 0.6238 NPC195787
Remote Similarity 0.6226 NPC185782
Remote Similarity 0.6225 NPC230313
Remote Similarity 0.622 NPC473460
Remote Similarity 0.6211 NPC314702
Remote Similarity 0.6195 NPC251090
Remote Similarity 0.6184 NPC30540
Remote Similarity 0.6183 NPC26872
Remote Similarity 0.618 NPC253429
Remote Similarity 0.6175 NPC195636
Remote Similarity 0.6164 NPC472099
Remote Similarity 0.6161 NPC472111
Remote Similarity 0.6158 NPC470483
Remote Similarity 0.6158 NPC257763
Remote Similarity 0.6154 NPC138830
Remote Similarity 0.615 NPC475133
Remote Similarity 0.615 NPC42591
Remote Similarity 0.6146 NPC127362
Remote Similarity 0.6146 NPC243626
Remote Similarity 0.6143 NPC157931
Remote Similarity 0.6143 NPC223427
Remote Similarity 0.614 NPC94157
Remote Similarity 0.6139 NPC230805
Remote Similarity 0.6136 NPC160692
Remote Similarity 0.6135 NPC112937
Remote Similarity 0.6134 NPC471648
Remote Similarity 0.6133 NPC168750
Remote Similarity 0.6121 NPC471304
Remote Similarity 0.6121 NPC228206
Remote Similarity 0.6119 NPC262725
Remote Similarity 0.6117 NPC292003
Remote Similarity 0.6114 NPC473422
Remote Similarity 0.6111 NPC478074
Remote Similarity 0.6108 NPC473569
Remote Similarity 0.6106 NPC469554
Remote Similarity 0.6106 NPC128823
Remote Similarity 0.6103 NPC73280
Remote Similarity 0.6098 NPC470485
Remote Similarity 0.6098 NPC475190
Remote Similarity 0.6095 NPC52801
Remote Similarity 0.6091 NPC285941
Remote Similarity 0.6089 NPC223242
Remote Similarity 0.6089 NPC66083
Remote Similarity 0.6087 NPC161804
Remote Similarity 0.6087 NPC267928
Remote Similarity 0.6087 NPC471614
Remote Similarity 0.6082 NPC315632
Remote Similarity 0.608 NPC118776
Remote Similarity 0.6079 NPC180504
Remote Similarity 0.6073 NPC85651
Remote Similarity 0.6068 NPC472068
Remote Similarity 0.6062 NPC160666
Remote Similarity 0.6061 NPC287152
Remote Similarity 0.6061 NPC316161
Remote Similarity 0.6058 NPC100863
Remote Similarity 0.6055 NPC8022
Remote Similarity 0.6055 NPC470799
Remote Similarity 0.6055 NPC234772
Remote Similarity 0.6054 NPC231924
Remote Similarity 0.6053 NPC24802
Remote Similarity 0.6048 NPC214368
Remote Similarity 0.6045 NPC292958
Remote Similarity 0.6038 NPC264166
Remote Similarity 0.6038 NPC274291
Remote Similarity 0.6038 NPC47059
Remote Similarity 0.6038 NPC118832
Remote Similarity 0.6038 NPC475147
Remote Similarity 0.6038 NPC165349
Remote Similarity 0.6038 NPC329708
Remote Similarity 0.6037 NPC471080
Remote Similarity 0.6037 NPC469592
Remote Similarity 0.6035 NPC139373
Remote Similarity 0.6035 NPC101543
Remote Similarity 0.6031 NPC33507
Remote Similarity 0.6029 NPC5630
Remote Similarity 0.6029 NPC474059
Remote Similarity 0.6028 NPC285192
Remote Similarity 0.6028 NPC477111
Remote Similarity 0.6022 NPC314113
Remote Similarity 0.6021 NPC306366
Remote Similarity 0.6021 NPC231862
Remote Similarity 0.602 NPC84478
Remote Similarity 0.6019 NPC208284
Remote Similarity 0.6019 NPC203972
Remote Similarity 0.6018 NPC132642
Remote Similarity 0.6017 NPC472031
Remote Similarity 0.6017 NPC472067
Remote Similarity 0.6017 NPC472066
Remote Similarity 0.601 NPC316282
Remote Similarity 0.601 NPC204179
Remote Similarity 0.6009 NPC477113
Remote Similarity 0.6 NPC127178
Remote Similarity 0.6 NPC329747
Remote Similarity 0.6 NPC26524
Remote Similarity 0.6 NPC264782
Remote Similarity 0.6 NPC26850
Remote Similarity 0.6 NPC22476
Remote Similarity 0.6 NPC477160
Remote Similarity 0.6 NPC121772
Remote Similarity 0.5991 NPC162484
Remote Similarity 0.5991 NPC472098
Remote Similarity 0.5991 NPC475774
Remote Similarity 0.599 NPC177404
Remote Similarity 0.599 NPC312872
Remote Similarity 0.599 NPC473007
Remote Similarity 0.5989 NPC208022
Remote Similarity 0.5982 NPC19175
Remote Similarity 0.598 NPC477186
Remote Similarity 0.5979 NPC314861
Remote Similarity 0.5979 NPC471652
Remote Similarity 0.5973 NPC219397
Remote Similarity 0.5972 NPC470586
Remote Similarity 0.5972 NPC232727
Remote Similarity 0.5972 NPC269449
Remote Similarity 0.5964 NPC280272
Remote Similarity 0.5962 NPC470930
Remote Similarity 0.5962 NPC194967
Remote Similarity 0.5955 NPC471197
Remote Similarity 0.5952 NPC18487
Remote Similarity 0.5952 NPC212163
Remote Similarity 0.5951 NPC174629
Remote Similarity 0.595 NPC287588
Remote Similarity 0.5946 NPC130926
Remote Similarity 0.5942 NPC84853
Remote Similarity 0.5941 NPC469829
Remote Similarity 0.5934 NPC83289
Remote Similarity 0.5934 NPC189724
Remote Similarity 0.5934 NPC212850
Remote Similarity 0.5933 NPC472191
Remote Similarity 0.5932 NPC313466
Remote Similarity 0.5931 NPC131977
Remote Similarity 0.593 NPC283152
Remote Similarity 0.5928 NPC77777

Drug Structure

External Identifiers

TTD   DNC003842
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9837551
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  232.13
ALogP  -0.5798
MLogP  2.23
XLogP  1.022
HDA  4
HBD  3
Rotatable Bonds  3
TPSA  57.68
RO5 Violation  0